4-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 542620
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c2cc(C(=O)N3CC(c4ccccc4)(CCC3)C)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-20(17-6-3-2-4-7-17)9-5-11-24(13-20)19(26)16-8-10-21-18(12-16)25-14-22-23-15-25/h2-4,6-8,10,12,14-15H,5,9,11,13H2,1H3
• InChIKey: HLQPLXZZVFTUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 4-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1775682
• LogD (pH = 7.4): 2.177876
• Log P: 2.17788
• Molar Refractivity: 112.3577 cm^3
• Polarizability: 37.713623 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -3.44
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3